MMsINC Database Search


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MMsINC code: MMs02796043

Type: Ionized
Formula: C₁₅H₁₁N₄O₂-

SMILES:

O=C([O-])c1cc2ncnc(NCc3ncccc3)c2cc1

InChI:

InChI=1/C15H12N4O2/c20-15(21)10-4-5-12-13(7-10)18-9-19-14(12)17-8-11-3-1-2-6-16-11/h1-7,9H,8H2,(H,20,21)(H,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1181 kcal/mol

Physical Properties
Molecular Weight: 279.279 g/mol	logS: -3.13467	SlogP: 1.2668	Reactive groups: 0

Topological Properties
Globularity: 0.00350044	Sterimol/B1: 2.37394	Sterimol/B2: 2.38357	Sterimol/B3: 4.5673
Sterimol/B4: 5.71662	Sterimol/L: 16.4405

Surface and Volume Properties
Accessible surface: 512.261	Positive charged surface: 301.177	Negative charged surface: 205.154	Volume: 255.125
Hydrophobic surface: 333.463	Hydrophilic surface: 178.798

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

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Parent related molecule:

MMs02796042
PUBCHEM-ZINC01293156