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PUBCHEM-ZINC02665331

MMsINC code: MMs02908519

Type: Tautomer
Formula: C₇H₈N₂O

SMILES:

[O-]\[N+](=C/c1ccncc1)\C

InChI:

InChI=1/C7H8N2O/c1-9(10)6-7-2-4-8-5-3-7/h2-6H,1H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.147 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 136.154 g/mol	logS: -0.56091	SlogP: 0.6406	Reactive groups: 0

Topological Properties
Globularity: 0.0566372	Sterimol/B1: 2.25747	Sterimol/B2: 2.97406	Sterimol/B3: 3.47686
Sterimol/B4: 4.48816	Sterimol/L: 10.1586

Surface and Volume Properties
Accessible surface: 315.594	Positive charged surface: 190.151	Negative charged surface: 125.442	Volume: 133.125
Hydrophobic surface: 255.014	Hydrophilic surface: 60.58

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs02908518
PUBCHEM-ZINC02665331