MMsINC Database Search


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MMsINC code: MMs02688224

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

O=C(NC(CC)c1ccc(cc1)C)c1nccnc1

InChI:

InChI=1/C15H17N3O/c1-3-13(12-6-4-11(2)5-7-12)18-15(19)14-10-16-8-9-17-14/h4-10,13H,3H2,1-2H3,(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8799 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -1.93845	SlogP: 2.76162	Reactive groups: 0

Topological Properties
Globularity: 0.0756563	Sterimol/B1: 2.20838	Sterimol/B2: 2.54838	Sterimol/B3: 4.03576
Sterimol/B4: 7.93276	Sterimol/L: 14.9612

Surface and Volume Properties
Accessible surface: 503.041	Positive charged surface: 353.419	Negative charged surface: 149.622	Volume: 259.5
Hydrophobic surface: 425.619	Hydrophilic surface: 77.422

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.