MMsINC Database Search


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MMsINC code: MMs02272690

Type: Neutral
Formula: C₁₅H₁₆N₄O₂

SMILES:

O(CC)C(=O)Nc1[nH]c2cc(ccc2n1)Cn1cccc1

InChI:

InChI=1/C15H16N4O2/c1-2-21-15(20)18-14-16-12-6-5-11(9-13(12)17-14)10-19-7-3-4-8-19/h3-9H,2,10H2,1H3,(H2,16,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.6012 kcal/mol

Physical Properties
Molecular Weight: 284.319 g/mol	logS: -3.11757	SlogP: 3.2475	Reactive groups: 0

Topological Properties
Globularity: 0.0412289	Sterimol/B1: 3.36849	Sterimol/B2: 3.96869	Sterimol/B3: 4.05877
Sterimol/B4: 5.86453	Sterimol/L: 17.4289

Surface and Volume Properties
Accessible surface: 543.732	Positive charged surface: 349.134	Negative charged surface: 194.598	Volume: 272.875
Hydrophobic surface: 358.54	Hydrophilic surface: 185.192

Pharmacophoric Properties
Hydrogen bond donors: 3	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.