MMsINC Database Search


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MMsINC code: MMs01231689

Type: Neutral
Formula: C₁₅H₁₄N₄O

SMILES:

O(Cc1nc([nH]n1)-c1ccncc1)c1ccccc1C

InChI:

InChI=1/C15H14N4O/c1-11-4-2-3-5-13(11)20-10-14-17-15(19-18-14)12-6-8-16-9-7-12/h2-9H,10H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9518 kcal/mol

Physical Properties
Molecular Weight: 266.304 g/mol	logS: -3.22147	SlogP: 3.02052	Reactive groups: 0

Topological Properties
Globularity: 0.0794108	Sterimol/B1: 2.06051	Sterimol/B2: 3.15016	Sterimol/B3: 5.08745
Sterimol/B4: 6.08016	Sterimol/L: 16.8163

Surface and Volume Properties
Accessible surface: 519.896	Positive charged surface: 339.979	Negative charged surface: 179.917	Volume: 259.5
Hydrophobic surface: 429.608	Hydrophilic surface: 90.288

Pharmacophoric Properties
Hydrogen bond donors: 2	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.