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MMsINC code: MMs01767186

Type: Neutral
Formula: C₁₃H₂₁N₅O₄

SMILES:

O=C1N(CCN(C)C)C(=O)N(c2ncn(c12)CC(O)CO)C

InChI:

InChI=1/C13H21N5O4/c1-15(2)4-5-18-12(21)10-11(16(3)13(18)22)14-8-17(10)6-9(20)7-19/h8-9,19-20H,4-7H2,1-3H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.5098 kcal/mol

Physical Properties
Molecular Weight: 311.342 g/mol	logS: -0.18114	SlogP: -0.9237	Reactive groups: 0

Topological Properties
Globularity: 0.0784766	Sterimol/B1: 2.00546	Sterimol/B2: 3.03554	Sterimol/B3: 3.52632
Sterimol/B4: 8.81325	Sterimol/L: 14.4272

Surface and Volume Properties
Accessible surface: 545.079	Positive charged surface: 465.143	Negative charged surface: 79.9365	Volume: 289.25
Hydrophobic surface: 394.567	Hydrophilic surface: 150.512

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules

MMs01767187
IBS-ZINC01321569