MMsINC Database Search


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MMsINC code: MMs01736551

Type: Neutral
Formula: C₁₀H₈N₂O

SMILES:

O\N=C\c1nc2c(cc1)cccc2

InChI:

InChI=1/C10H8N2O/c13-11-7-9-6-5-8-3-1-2-4-10(8)12-9/h1-7,13H/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9897 kcal/mol

Physical Properties
Molecular Weight: 172.187 g/mol	logS: -1.94767	SlogP: 2.0429	Reactive groups: 0

Topological Properties
Globularity: 1.03731e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09813	Sterimol/B3: 3.86063
Sterimol/B4: 4.65664	Sterimol/L: 12.6006

Surface and Volume Properties
Accessible surface: 371.694	Positive charged surface: 205.793	Negative charged surface: 160.365	Volume: 167.125
Hydrophobic surface: 250.252	Hydrophilic surface: 121.442

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.