MMsINC Database Search


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MMsINC code: MMs02210083

Type: Neutral
Formula: C₁₈H₁₃N₇O

SMILES:

O=C/1N(c2c(cccc2)\C\1=N\Nc1nc2[nH]c3c(c2nn1)cccc3)C

InChI:

InChI=1/C18H13N7O/c1-25-13-9-5-3-7-11(13)15(17(25)26)22-24-18-20-16-14(21-23-18)10-6-2-4-8-12(10)19-16/h2-9H,1H3,(H2,19,20,23,24)/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.94 kcal/mol

Physical Properties
Molecular Weight: 343.35 g/mol	logS: -5.91795	SlogP: 2.2987	Reactive groups: 0

Topological Properties
Globularity: 0.00277607	Sterimol/B1: 2.22066	Sterimol/B2: 2.50943	Sterimol/B3: 2.87676
Sterimol/B4: 7.23845	Sterimol/L: 18.4625

Surface and Volume Properties
Accessible surface: 580.411	Positive charged surface: 332.992	Negative charged surface: 242.308	Volume: 305.75
Hydrophobic surface: 410.906	Hydrophilic surface: 169.505

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.