MMsINC Database Search


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MMsINC code: MMs02420712

Type: Ionized
Formula: C₁₁H₁₅N₆O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1nnc2c1ncnc2N(C)C

InChI:

InChI=1/C11H15N6O4/c1-16(2)9-6-10(13-4-12-9)17(15-14-6)11-8(20)7(19)5(3-18)21-11/h4-5,7-8,11,18-19H,3H2,1-2H3/q-1/t5-,7+,8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9811 kcal/mol

Physical Properties
Molecular Weight: 295.279 g/mol	logS: -0.59281	SlogP: -1.5675	Reactive groups: 0

Topological Properties
Globularity: 0.0827323	Sterimol/B1: 4.01167	Sterimol/B2: 4.02338	Sterimol/B3: 4.48785
Sterimol/B4: 5.01167	Sterimol/L: 14.9485

Surface and Volume Properties
Accessible surface: 489.577	Positive charged surface: 365.73	Negative charged surface: 123.847	Volume: 251.125
Hydrophobic surface: 272.51	Hydrophilic surface: 217.067

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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

search links for this molecule:

Parent related molecule:

MMs02420711
NCID-ZINC04964045