MMsINC Database Search


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MMsINC code: MMs00917966

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

Oc1ccccc1-c1nc2n(C=CN=C2)c1Nc1ccc(cc1)C

InChI:

InChI=1/C19H16N4O/c1-13-6-8-14(9-7-13)21-19-18(15-4-2-3-5-16(15)24)22-17-12-20-10-11-23(17)19/h2-12,21,24H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.224 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -4.4427	SlogP: 4.16842	Reactive groups: 0

Topological Properties
Globularity: 0.167378	Sterimol/B1: 2.53815	Sterimol/B2: 5.11867	Sterimol/B3: 5.25343
Sterimol/B4: 8.00312	Sterimol/L: 13.4672

Surface and Volume Properties
Accessible surface: 561.112	Positive charged surface: 362.277	Negative charged surface: 198.835	Volume: 303.125
Hydrophobic surface: 455.48	Hydrophilic surface: 105.632

Pharmacophoric Properties
Hydrogen bond donors: 2	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.