MMsINC Database Search


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MMsINC code: MMs00877165

Type: Neutral
Formula: C₁₇H₁₈N₄O

SMILES:

O=C1NC(=NC(=C1C#N)c1ccccc1)N1CCC(CC1)C

InChI:

InChI=1/C17H18N4O/c1-12-7-9-21(10-8-12)17-19-15(13-5-3-2-4-6-13)14(11-18)16(22)20-17/h2-6,12H,7-10H2,1H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5621 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -4.12486	SlogP: 2.13898	Reactive groups: 0

Topological Properties
Globularity: 0.0692475	Sterimol/B1: 2.50586	Sterimol/B2: 3.09284	Sterimol/B3: 4.33553
Sterimol/B4: 7.02283	Sterimol/L: 15.2759

Surface and Volume Properties
Accessible surface: 535.707	Positive charged surface: 349.059	Negative charged surface: 186.648	Volume: 285.625
Hydrophobic surface: 369.009	Hydrophilic surface: 166.698

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.