MMsINC Database Search


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MMsINC code: MMs01890990

Type: Neutral
Formula: C₁₁H₇N₅O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)C=1n2ncnc2N=CC=1

InChI:

InChI=1/C11H7N5O2/c17-16(18)9-3-1-2-8(6-9)10-4-5-12-11-13-7-14-15(10)11/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7673 kcal/mol

Physical Properties
Molecular Weight: 241.21 g/mol	logS: -3.91431	SlogP: 1.60869	Reactive groups: 0

Topological Properties
Globularity: 0.139483	Sterimol/B1: 2.10867	Sterimol/B2: 2.88374	Sterimol/B3: 4.85432
Sterimol/B4: 5.994	Sterimol/L: 12.4774

Surface and Volume Properties
Accessible surface: 428.715	Positive charged surface: 226.441	Negative charged surface: 202.273	Volume: 205
Hydrophobic surface: 210.991	Hydrophilic surface: 217.724

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.