MMsINC Database Search


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MMsINC code: MMs02610665

Type: Neutral
Formula: C₁₈H₁₇N₅O

SMILES:

O1CCN(CC1)c1nc(nc(c1)-c1cccnc1)-c1ccncc1

InChI:

InChI=1/C18H17N5O/c1-2-15(13-20-5-1)16-12-17(23-8-10-24-11-9-23)22-18(21-16)14-3-6-19-7-4-14/h1-7,12-13H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.48 kcal/mol

Physical Properties
Molecular Weight: 319.368 g/mol	logS: -3.38245	SlogP: 2.4372	Reactive groups: 0

Topological Properties
Globularity: 0.0290571	Sterimol/B1: 2.98515	Sterimol/B2: 3.16635	Sterimol/B3: 3.73537
Sterimol/B4: 9.30442	Sterimol/L: 14.3469

Surface and Volume Properties
Accessible surface: 560.911	Positive charged surface: 419.723	Negative charged surface: 130.116	Volume: 306.5
Hydrophobic surface: 478.026	Hydrophilic surface: 82.885

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.