MMsINC Database Search


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MMsINC code: MMs01754102

Type: Neutral
Formula: C₁₅H₁₂N₄O

SMILES:

O=C(N\N=C\c1ccccc1)c1cc2[nH]cnc2cc1

InChI:

InChI=1/C15H12N4O/c20-15(19-18-9-11-4-2-1-3-5-11)12-6-7-13-14(8-12)17-10-16-13/h1-10H,(H,16,17)(H,19,20)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3766 kcal/mol

Physical Properties
Molecular Weight: 264.288 g/mol	logS: -3.95785	SlogP: 2.3268	Reactive groups: 0

Topological Properties
Globularity: 2.16463e-07	Sterimol/B1: 2.09706	Sterimol/B2: 2.10374	Sterimol/B3: 3.46383
Sterimol/B4: 4.84486	Sterimol/L: 18.3283

Surface and Volume Properties
Accessible surface: 513.636	Positive charged surface: 302.853	Negative charged surface: 210.783	Volume: 253
Hydrophobic surface: 384.617	Hydrophilic surface: 129.019

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01754103
IBS-ZINC00551032