MMsINC Database Search


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MMsINC code: MMs02612884

Type: Neutral
Formula: C₁₉H₁₃N₅O

SMILES:

Oc1ccc(cc1)-c1nc(c(cn1)-c1nccnc1)-c1ccncc1

InChI:

InChI=1/C19H13N5O/c25-15-3-1-14(2-4-15)19-23-11-16(17-12-21-9-10-22-17)18(24-19)13-5-7-20-8-6-13/h1-12,25H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.62 kcal/mol

Physical Properties
Molecular Weight: 327.347 g/mol	logS: -3.62739	SlogP: 3.3682	Reactive groups: 0

Topological Properties
Globularity: 0.0324987	Sterimol/B1: 3.14415	Sterimol/B2: 3.1477	Sterimol/B3: 3.20686
Sterimol/B4: 7.4543	Sterimol/L: 16.5799

Surface and Volume Properties
Accessible surface: 560.51	Positive charged surface: 390.24	Negative charged surface: 158.628	Volume: 307.5
Hydrophobic surface: 442.666	Hydrophilic surface: 117.844

Pharmacophoric Properties
Hydrogen bond donors: 1	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.