MMsINC Database Search


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MMsINC code: MMs01058849

Type: Neutral
Formula: C₁₇H₁₈N₄O

SMILES:

O=C(NC(CC)C)c1ccc(-n2c3ncccc3nc2)cc1

InChI:

InChI=1/C17H18N4O/c1-3-12(2)20-17(22)13-6-8-14(9-7-13)21-11-19-15-5-4-10-18-16(15)21/h4-12H,3H2,1-2H3,(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1524 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -4.50369	SlogP: 2.9488	Reactive groups: 0

Topological Properties
Globularity: 0.0713086	Sterimol/B1: 2.23834	Sterimol/B2: 4.33326	Sterimol/B3: 4.64357
Sterimol/B4: 6.06494	Sterimol/L: 16.7375

Surface and Volume Properties
Accessible surface: 557.691	Positive charged surface: 365.087	Negative charged surface: 192.604	Volume: 292.625
Hydrophobic surface: 448.433	Hydrophilic surface: 109.258

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.