MMsINC Database Search


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MMsINC code: MMs00131911

Type: Neutral
Formula: C₂₀H₁₇N₅O

SMILES:

O=C(NC(n1nnc2c1cccc2)c1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C20H17N5O/c1-14-8-10-15(11-9-14)20(26)22-19(16-5-4-12-21-13-16)25-18-7-3-2-6-17(18)23-24-25/h2-13,19H,1H3,(H,22,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.803 kcal/mol

Physical Properties
Molecular Weight: 343.39 g/mol	logS: -3.85555	SlogP: 3.20712	Reactive groups: 0

Topological Properties
Globularity: 0.108571	Sterimol/B1: 3.63262	Sterimol/B2: 3.70641	Sterimol/B3: 4.15437
Sterimol/B4: 7.96309	Sterimol/L: 16.5329

Surface and Volume Properties
Accessible surface: 603.336	Positive charged surface: 328.826	Negative charged surface: 274.51	Volume: 331
Hydrophobic surface: 505.937	Hydrophilic surface: 97.399

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.