MMsINC Database Search


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MMsINC code: MMs01602748

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(NC(C)C)c1c2nc3c(nc2ccc1)cccc3

InChI:

InChI=1/C16H15N3O/c1-10(2)17-16(20)11-6-5-9-14-15(11)19-13-8-4-3-7-12(13)18-14/h3-10H,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1147 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.30011	SlogP: 2.9212	Reactive groups: 0

Topological Properties
Globularity: 0.0308556	Sterimol/B1: 2.48113	Sterimol/B2: 4.12474	Sterimol/B3: 4.35343
Sterimol/B4: 6.23243	Sterimol/L: 15.2985

Surface and Volume Properties
Accessible surface: 510.492	Positive charged surface: 313.494	Negative charged surface: 196.998	Volume: 260.25
Hydrophobic surface: 386.023	Hydrophilic surface: 124.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.