MMsINC Database Search


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MMsINC code: MMs00612474

Type: Neutral
Formula: C₁₈H₁₅N₅

SMILES:

n1cnc2n(ncc2c1Nc1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C18H15N5/c1-13-6-5-9-15(10-13)23-18-16(11-21-23)17(19-12-20-18)22-14-7-3-2-4-8-14/h2-12H,1H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9541 kcal/mol

Physical Properties
Molecular Weight: 301.353 g/mol	logS: -5.45833	SlogP: 3.86752	Reactive groups: 0

Topological Properties
Globularity: 0.0299479	Sterimol/B1: 2.53296	Sterimol/B2: 3.3776	Sterimol/B3: 3.9339
Sterimol/B4: 5.50507	Sterimol/L: 18.0872

Surface and Volume Properties
Accessible surface: 548.184	Positive charged surface: 343.059	Negative charged surface: 200.208	Volume: 294.5
Hydrophobic surface: 476.106	Hydrophilic surface: 72.078

Pharmacophoric Properties
Hydrogen bond donors: 1	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.