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MMsINC code: MMs02117126

Type: Tautomer
Formula: C₁₆H₁₄N₄O

SMILES:

O=C1NN=C(C1\C=N/Cc1ncccc1)c1ccccc1

InChI:

InChI=1/C16H14N4O/c21-16-14(11-17-10-13-8-4-5-9-18-13)15(19-20-16)12-6-2-1-3-7-12/h1-9,11,14H,10H2,(H,20,21)/b17-11+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.10488e+08 kcal/mol

Physical Properties
Molecular Weight: 278.315 g/mol	logS: -2.76437	SlogP: 2.0691	Reactive groups: 0

Topological Properties
Globularity: 0.0809873	Sterimol/B1: 2.43769	Sterimol/B2: 2.80026	Sterimol/B3: 3.65556
Sterimol/B4: 9.00124	Sterimol/L: 13.0677

Surface and Volume Properties
Accessible surface: 498.052	Positive charged surface: 302.464	Negative charged surface: 195.588	Volume: 269.5
Hydrophobic surface: 360.097	Hydrophilic surface: 137.955

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs02117125
KEYORGANICS-ZINC04024853