MMsINC Database Search


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MMsINC code: MMs03467943

Type: Neutral
Formula: C₁₅H₁₄N₄O

SMILES:

O(Cc1[nH]nc(n1)-c1ccncc1)c1ccc(cc1)C

InChI:

InChI=1/C15H14N4O/c1-11-2-4-13(5-3-11)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)=61.0713 kcal/mol

Physical Properties
Molecular Weight: 266.304 g/mol	logS: -3.53492	SlogP: 3.02052	Reactive groups: 0

Topological Properties
Globularity: 0.00414032	Sterimol/B1: 2.37589	Sterimol/B2: 2.51222	Sterimol/B3: 3.61575
Sterimol/B4: 4.58058	Sterimol/L: 18.0631

Surface and Volume Properties
Accessible surface: 526.723	Positive charged surface: 350.682	Negative charged surface: 176.041	Volume: 259.625
Hydrophobic surface: 431.378	Hydrophilic surface: 95.345

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.