MMsINC Database Search


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MMsINC code: MMs03348536

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O=C(N\N=C(\C)/c1ccccc1)c1[nH]nc(c1)-c1ccc(cc1)C

InChI:

InChI=1/C19H18N4O/c1-13-8-10-16(11-9-13)17-12-18(22-21-17)19(24)23-20-14(2)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,22)(H,23,24)/b20-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.124 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -5.30237	SlogP: 3.53912	Reactive groups: 0

Topological Properties
Globularity: 0.0137216	Sterimol/B1: 2.68678	Sterimol/B2: 3.07921	Sterimol/B3: 5.04912
Sterimol/B4: 5.04956	Sterimol/L: 18.0966

Surface and Volume Properties
Accessible surface: 598.819	Positive charged surface: 327.448	Negative charged surface: 271.371	Volume: 314.25
Hydrophobic surface: 482.851	Hydrophilic surface: 115.968

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.