MMsINC Database Search


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MMsINC code: MMs02795997

Type: Ionized
Formula: C₁₆H₁₃N₄O₂-

SMILES:

O=C([O-])c1c2c(ncnc2NCCc2ccncc2)ccc1

InChI:

InChI=1/C16H14N4O2/c21-16(22)12-2-1-3-13-14(12)15(20-10-19-13)18-9-6-11-4-7-17-8-5-11/h1-5,7-8,10H,6,9H2,(H,21,22)(H,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5365 kcal/mol

Physical Properties
Molecular Weight: 293.306 g/mol	logS: -3.04322	SlogP: 1.04287	Reactive groups: 0

Topological Properties
Globularity: 0.0553079	Sterimol/B1: 3.70444	Sterimol/B2: 3.74848	Sterimol/B3: 4.8018
Sterimol/B4: 5.88865	Sterimol/L: 15.9413

Surface and Volume Properties
Accessible surface: 518.695	Positive charged surface: 331.526	Negative charged surface: 181.7	Volume: 273.25
Hydrophobic surface: 357.814	Hydrophilic surface: 160.881

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02795996
PUBCHEM-ZINC01293108