MMsINC Database Search


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MMsINC code: MMs00129849

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C)CC(=O)NC(CC)C

InChI:

InChI=1/C15H19N3O2/c1-4-10(2)16-14(19)9-18-15(20)13-8-6-5-7-12(13)11(3)17-18/h5-8,10H,4,9H2,1-3H3,(H,16,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3022 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -3.12158	SlogP: 1.7811	Reactive groups: 0

Topological Properties
Globularity: 0.0582407	Sterimol/B1: 2.90936	Sterimol/B2: 3.34867	Sterimol/B3: 3.57814
Sterimol/B4: 6.75734	Sterimol/L: 15.2972

Surface and Volume Properties
Accessible surface: 533.859	Positive charged surface: 345.572	Negative charged surface: 188.287	Volume: 273
Hydrophobic surface: 403.873	Hydrophilic surface: 129.986

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.