MMsINC Database Search


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MMsINC code: MMs02635868

Type: Neutral
Formula: C₁₁H₇N₃O

SMILES:

O=C1NC=C(C=C1C#N)c1ccncc1

InChI:

InChI=1/C11H7N3O/c12-6-9-5-10(7-14-11(9)15)8-1-3-13-4-2-8/h1-5,7H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9845 kcal/mol

Physical Properties
Molecular Weight: 197.197 g/mol	logS: -1.59665	SlogP: 1.00228	Reactive groups: 0

Topological Properties
Globularity: 0.102475	Sterimol/B1: 2.16156	Sterimol/B2: 2.9179	Sterimol/B3: 3.8191
Sterimol/B4: 5.2828	Sterimol/L: 11.8258

Surface and Volume Properties
Accessible surface: 390.535	Positive charged surface: 236.45	Negative charged surface: 154.085	Volume: 185.75
Hydrophobic surface: 221.786	Hydrophilic surface: 168.749

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.