MMsINC Database Search


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MMsINC code: MMs01703943

Type: Neutral
Formula: C₁₈H₁₇N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccn1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C18H17N5O/c24-17(16-7-6-14-4-1-2-5-15(14)21-16)22-10-12-23(13-11-22)18-19-8-3-9-20-18/h1-9H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.659 kcal/mol

Physical Properties
Molecular Weight: 319.368 g/mol	logS: -3.54167	SlogP: 1.9872	Reactive groups: 0

Topological Properties
Globularity: 0.0463141	Sterimol/B1: 3.01577	Sterimol/B2: 3.15682	Sterimol/B3: 3.39841
Sterimol/B4: 7.01089	Sterimol/L: 16.6719

Surface and Volume Properties
Accessible surface: 558.454	Positive charged surface: 391.427	Negative charged surface: 161.217	Volume: 302.375
Hydrophobic surface: 475.728	Hydrophilic surface: 82.726

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.