MMsINC Database Search


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MMsINC code: MMs00362985

Type: Neutral
Formula: C₁₃H₁₅N₅O

SMILES:

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

InChI:

InChI=1/C13H15N5O/c1-7-4-5-10-8(2)15-13(17-11(10)6-7)18-12(14)16-9(3)19/h4-6H,1-3H3,(H3,14,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4167 kcal/mol

Physical Properties
Molecular Weight: 257.297 g/mol	logS: -4.16221	SlogP: 1.51974	Reactive groups: 0

Topological Properties
Globularity: 0.0124455	Sterimol/B1: 2.52038	Sterimol/B2: 2.63447	Sterimol/B3: 3.84897
Sterimol/B4: 5.37277	Sterimol/L: 14.6301

Surface and Volume Properties
Accessible surface: 479.359	Positive charged surface: 308.9	Negative charged surface: 165.63	Volume: 245.5
Hydrophobic surface: 320.149	Hydrophilic surface: 159.21

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.