MMsINC Database Search


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MMsINC code: MMs00600915

Type: Neutral
Formula: C₁₇H₁₄N₄O₃

SMILES:

O=C(N\N=C\c1c2c([nH]c1C)cccc2)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H14N4O3/c1-11-15(14-4-2-3-5-16(14)19-11)10-18-20-17(22)12-6-8-13(9-7-12)21(23)24/h2-10,19H,1H3,(H,20,22)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.422 kcal/mol

Physical Properties
Molecular Weight: 322.324 g/mol	logS: -4.93167	SlogP: 3.14842	Reactive groups: 0

Topological Properties
Globularity: 0.00190492	Sterimol/B1: 2.10404	Sterimol/B2: 2.32408	Sterimol/B3: 2.51213
Sterimol/B4: 7.63436	Sterimol/L: 19.2104

Surface and Volume Properties
Accessible surface: 568.09	Positive charged surface: 279.642	Negative charged surface: 282.633	Volume: 294.25
Hydrophobic surface: 389.652	Hydrophilic surface: 178.438

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.