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NCID-ZINC05395604

MMsINC code: MMs02458904

Type: Ionized
Formula: C₁₅H₂₁N₆O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2nc(nc(N3CCCCC3)c2nc1)N

InChI:

InChI=1/C15H21N6O4/c16-15-18-12(20-4-2-1-3-5-20)9-13(19-15)21(7-17-9)14-11(24)10(23)8(6-22)25-14/h7-8,10-11,14,22-23H,1-6H2,(H2,16,18,19)/q-1/t8-,10+,11-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4411 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 349.371 g/mol	logS: -2.3175	SlogP: -0.456	Reactive groups: 0

Topological Properties
Globularity: 0.0706089	Sterimol/B1: 3.45236	Sterimol/B2: 3.64152	Sterimol/B3: 4.56254
Sterimol/B4: 7.19306	Sterimol/L: 15.3822

Surface and Volume Properties
Accessible surface: 574.157	Positive charged surface: 443.528	Negative charged surface: 130.629	Volume: 312
Hydrophobic surface: 320.703	Hydrophilic surface: 253.454

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 1	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02458903
NCID-ZINC05395604