MMsINC Database Search


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MMsINC code: MMs02659950

Type: Neutral
Formula: C₁₂H₁₁N₃O

SMILES:

O=C(NCc1ncccc1)c1ccncc1

InChI:

InChI=1/C12H11N3O/c16-12(10-4-7-13-8-5-10)15-9-11-3-1-2-6-14-11/h1-8H,9H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8932 kcal/mol

Physical Properties
Molecular Weight: 213.24 g/mol	logS: -0.93555	SlogP: 1.673	Reactive groups: 0

Topological Properties
Globularity: 0.0656031	Sterimol/B1: 2.41275	Sterimol/B2: 4.17339	Sterimol/B3: 4.38579
Sterimol/B4: 4.76136	Sterimol/L: 14.3514

Surface and Volume Properties
Accessible surface: 442.838	Positive charged surface: 300.169	Negative charged surface: 142.669	Volume: 207.125
Hydrophobic surface: 363.658	Hydrophilic surface: 79.18

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.