MMsINC Database Search


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MMsINC code: MMs00615588

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O1CCN(CC1)c1nc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C17H16N4O/c1-2-6-15-14(5-1)17(21-8-10-22-11-9-21)20-16(19-15)13-4-3-7-18-12-13/h1-7,12H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.174 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -4.09209	SlogP: 2.5284	Reactive groups: 0

Topological Properties
Globularity: 0.0836513	Sterimol/B1: 3.24916	Sterimol/B2: 3.57797	Sterimol/B3: 3.57838
Sterimol/B4: 8.35491	Sterimol/L: 13.3479

Surface and Volume Properties
Accessible surface: 521.976	Positive charged surface: 376.295	Negative charged surface: 137.254	Volume: 283.5
Hydrophobic surface: 456.487	Hydrophilic surface: 65.489

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.