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MMsINC code: MMs00003485

Type: Neutral
Formula: C₇H₁₁N₃O₂

SMILES:

O(C(=O)C(N)Cc1nc[nH]c1)C

InChI:

InChI=1/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4684 kcal/mol

Physical Properties
Molecular Weight: 169.184 g/mol	logS: -0.27658	SlogP: -0.54753	Reactive groups: 0

Topological Properties
Globularity: 0.0924147	Sterimol/B1: 2.57691	Sterimol/B2: 2.9017	Sterimol/B3: 3.39402
Sterimol/B4: 4.17834	Sterimol/L: 12.2068

Surface and Volume Properties
Accessible surface: 373.184	Positive charged surface: 293.868	Negative charged surface: 79.3165	Volume: 159.125
Hydrophobic surface: 222.832	Hydrophilic surface: 150.352

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00003486
ACROSORGANICS-ZINC00057613