MMsINC Database Search


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MMsINC code: MMs00553499

Type: Neutral
Formula: C₁₄H₁₇N₅O

SMILES:

O(\N=C(/Nc1nc(cc(n1)C)C)\N)Cc1ccccc1

InChI:

InChI=1/C14H17N5O/c1-10-8-11(2)17-14(16-10)18-13(15)19-20-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H3,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3151 kcal/mol

Physical Properties
Molecular Weight: 271.324 g/mol	logS: -3.66101	SlogP: 2.21824	Reactive groups: 0

Topological Properties
Globularity: 0.047435	Sterimol/B1: 2.22827	Sterimol/B2: 3.52817	Sterimol/B3: 3.78879
Sterimol/B4: 8.04785	Sterimol/L: 17.0299

Surface and Volume Properties
Accessible surface: 539.924	Positive charged surface: 361.813	Negative charged surface: 178.111	Volume: 270.25
Hydrophobic surface: 405.807	Hydrophilic surface: 134.117

Pharmacophoric Properties
Hydrogen bond donors: 2	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.