MMsINC Database Search


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MMsINC code: MMs02800000

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

O=C(NC(CCc1ccccc1)C)c1nccnc1

InChI:

InChI=1/C15H17N3O/c1-12(7-8-13-5-3-2-4-6-13)18-15(19)14-11-16-9-10-17-14/h2-6,9-12H,7-8H2,1H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3583 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -1.526	SlogP: 2.22767	Reactive groups: 0

Topological Properties
Globularity: 0.0686504	Sterimol/B1: 2.26656	Sterimol/B2: 2.48473	Sterimol/B3: 4.32536
Sterimol/B4: 7.46331	Sterimol/L: 15.3815

Surface and Volume Properties
Accessible surface: 516.054	Positive charged surface: 356.427	Negative charged surface: 159.627	Volume: 262.5
Hydrophobic surface: 431.165	Hydrophilic surface: 84.889

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.