MMsINC Database Search


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MMsINC code: MMs00485723

Type: Neutral
Formula: C₁₇H₁₄N₄O₂

SMILES:

O=C(c1ccccc1C(=O)NCc1cccnc1)c1[nH]ccn1

InChI:

InChI=1/C17H14N4O2/c22-15(16-19-8-9-20-16)13-5-1-2-6-14(13)17(23)21-11-12-4-3-7-18-10-12/h1-10H,11H2,(H,19,20)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8497 kcal/mol

Physical Properties
Molecular Weight: 306.325 g/mol	logS: -2.54962	SlogP: 2.2321	Reactive groups: 0

Topological Properties
Globularity: 0.0927477	Sterimol/B1: 2.40697	Sterimol/B2: 3.3963	Sterimol/B3: 4.43323
Sterimol/B4: 9.1085	Sterimol/L: 14.3421

Surface and Volume Properties
Accessible surface: 555.753	Positive charged surface: 353.94	Negative charged surface: 201.813	Volume: 287.875
Hydrophobic surface: 419.452	Hydrophilic surface: 136.301

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.