MMsINC Database Search


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MMsINC code: MMs00075199

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O1CCN(CC1)c1nc(nc2c1cccc2)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.04 kcal/mol

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

Topological Properties
Globularity: 0.0884161	Sterimol/B1: 3.24705	Sterimol/B2: 3.5779	Sterimol/B3: 3.57856
Sterimol/B4: 8.78588	Sterimol/L: 13.3464

Surface and Volume Properties
Accessible surface: 519.479	Positive charged surface: 378.435	Negative charged surface: 132.618	Volume: 284.375
Hydrophobic surface: 454.813	Hydrophilic surface: 64.666

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.