MMsINC Database Search


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MMsINC code: MMs02101425

Type: Neutral
Formula: C₁₇H₁₄N₄O

SMILES:

O=C(N)c1cnc(nc1-c1ccncc1)-c1ccc(cc1)C

InChI:

InChI=1/C17H14N4O/c1-11-2-4-13(5-3-11)17-20-10-14(16(18)22)15(21-17)12-6-8-19-9-7-12/h2-10H,1H3,(H2,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1311 kcal/mol

Physical Properties
Molecular Weight: 290.326 g/mol	logS: -4.83648	SlogP: 2.61292	Reactive groups: 0

Topological Properties
Globularity: 0.0299114	Sterimol/B1: 3.00791	Sterimol/B2: 3.22915	Sterimol/B3: 4.70662
Sterimol/B4: 5.79312	Sterimol/L: 15.111

Surface and Volume Properties
Accessible surface: 521.336	Positive charged surface: 351.87	Negative charged surface: 161.493	Volume: 280.125
Hydrophobic surface: 398.076	Hydrophilic surface: 123.26

Pharmacophoric Properties
Hydrogen bond donors: 1	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.