MMsINC Database Search


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MMsINC code: MMs03452043

Type: Neutral
Formula: C₁₂H₁₁N₃O₂

SMILES:

O(Cc1ccccc1)c1cccnc1NN=O

InChI:

InChI=1/C12H11N3O2/c16-15-14-12-11(7-4-8-13-12)17-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1662 kcal/mol

Physical Properties
Molecular Weight: 229.239 g/mol	logS: -2.41051	SlogP: 3.0203	Reactive groups: 0

Topological Properties
Globularity: 0.0912078	Sterimol/B1: 3.61704	Sterimol/B2: 3.62001	Sterimol/B3: 4.55348
Sterimol/B4: 5.70275	Sterimol/L: 14.0062

Surface and Volume Properties
Accessible surface: 455.831	Positive charged surface: 241.098	Negative charged surface: 214.733	Volume: 215.625
Hydrophobic surface: 407.825	Hydrophilic surface: 48.006

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.