MMsINC Database Search


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MMsINC code: MMs02620445

Type: Neutral
Formula: C₁₇H₁₃N₃O

SMILES:

o1nc(c(-c2ccccc2)c1N)-c1c2[nH]ccc2ccc1

InChI:

InChI=1/C17H13N3O/c18-17-14(11-5-2-1-3-6-11)16(20-21-17)13-8-4-7-12-9-10-19-15(12)13/h1-10,19H,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2999 kcal/mol

Physical Properties
Molecular Weight: 275.311 g/mol	logS: -5.17483	SlogP: 4.0721	Reactive groups: 0

Topological Properties
Globularity: 0.0600704	Sterimol/B1: 2.81713	Sterimol/B2: 3.3679	Sterimol/B3: 3.43814
Sterimol/B4: 7.4824	Sterimol/L: 13.205

Surface and Volume Properties
Accessible surface: 489.131	Positive charged surface: 269.519	Negative charged surface: 213.535	Volume: 263.125
Hydrophobic surface: 351.56	Hydrophilic surface: 137.571

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.