MMsINC Database Search


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MMsINC code: MMs00316193

Type: Neutral
Formula: C₁₄H₁₇N₅O

SMILES:

O=C(\N=C(\Nc1nc(c2c(n1)cc(cc2)C)C)/N)CC

InChI:

InChI=1/C14H17N5O/c1-4-12(20)18-13(15)19-14-16-9(3)10-6-5-8(2)7-11(10)17-14/h5-7H,4H2,1-3H3,(H3,15,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8973 kcal/mol

Physical Properties
Molecular Weight: 271.324 g/mol	logS: -4.36398	SlogP: 1.90984	Reactive groups: 0

Topological Properties
Globularity: 0.0125272	Sterimol/B1: 2.397	Sterimol/B2: 2.4437	Sterimol/B3: 3.23724
Sterimol/B4: 6.28475	Sterimol/L: 15.8832

Surface and Volume Properties
Accessible surface: 506.592	Positive charged surface: 349.098	Negative charged surface: 153.221	Volume: 261.875
Hydrophobic surface: 335.336	Hydrophilic surface: 171.256

Pharmacophoric Properties
Hydrogen bond donors: 2	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.