MMsINC Database Search


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MMsINC code: MMs02236503

Type: Neutral
Formula: C₁₇H₁₄N₆O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)Cn1c2c(c3c(nc(nc3N)N)cc2)cc1

InChI:

InChI=1/C17H14N6O2/c18-16-15-12-6-7-22(9-10-2-1-3-11(8-10)23(24)25)14(12)5-4-13(15)20-17(19)21-16/h1-8H,9H2,(H4,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0494 kcal/mol

Physical Properties
Molecular Weight: 334.339 g/mol	logS: -5.23122	SlogP: 2.9718	Reactive groups: 0

Topological Properties
Globularity: 0.0931052	Sterimol/B1: 2.36863	Sterimol/B2: 4.13574	Sterimol/B3: 5.12463
Sterimol/B4: 6.19778	Sterimol/L: 14.8035

Surface and Volume Properties
Accessible surface: 538.27	Positive charged surface: 289.974	Negative charged surface: 237.743	Volume: 297.75
Hydrophobic surface: 259.65	Hydrophilic surface: 278.62

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.