MMsINC Database Search


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MMsINC code: MMs00126694

Type: Neutral
Formula: C₁₃H₁₇N₅O

SMILES:

O=C(NC(C)C)Cn1nc(nn1)-c1ccc(cc1)C

InChI:

InChI=1/C13H17N5O/c1-9(2)14-12(19)8-18-16-13(15-17-18)11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3,(H,14,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6866 kcal/mol

Physical Properties
Molecular Weight: 259.313 g/mol	logS: -3.21604	SlogP: 1.43952	Reactive groups: 0

Topological Properties
Globularity: 0.0358513	Sterimol/B1: 2.84237	Sterimol/B2: 2.94256	Sterimol/B3: 3.62193
Sterimol/B4: 5.61274	Sterimol/L: 17.2375

Surface and Volume Properties
Accessible surface: 530.776	Positive charged surface: 323.605	Negative charged surface: 207.171	Volume: 255.375
Hydrophobic surface: 385.312	Hydrophilic surface: 145.464

Pharmacophoric Properties
Hydrogen bond donors: 1	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.