MMsINC Database Search


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MMsINC code: MMs00628581

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C(NCc1ccc(cc1)C)c1nccnc1

InChI:

InChI=1/C13H13N3O/c1-10-2-4-11(5-3-10)8-16-13(17)12-9-14-6-7-15-12/h2-7,9H,8H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0968 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -1.40947	SlogP: 1.98142	Reactive groups: 0

Topological Properties
Globularity: 0.0663297	Sterimol/B1: 3.33536	Sterimol/B2: 3.61796	Sterimol/B3: 3.61819
Sterimol/B4: 5.28455	Sterimol/L: 15.1972

Surface and Volume Properties
Accessible surface: 472.912	Positive charged surface: 325.467	Negative charged surface: 147.445	Volume: 226.125
Hydrophobic surface: 384.177	Hydrophilic surface: 88.735

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

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: no related molecules available.