MMsINC Database Search


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MMsINC code: MMs00761917

Type: Neutral
Formula: C₁₃H₁₅N₅O

SMILES:

O=C1NC(=NC(=C1)C)N\C(=N\c1cc(ccc1)C)\N

InChI:

InChI=1/C13H15N5O/c1-8-4-3-5-10(6-8)16-12(14)18-13-15-9(2)7-11(19)17-13/h3-7H,1-2H3,(H4,14,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.94363 kcal/mol

Physical Properties
Molecular Weight: 257.297 g/mol	logS: -3.54105	SlogP: 0.92042	Reactive groups: 0

Topological Properties
Globularity: 0.0799252	Sterimol/B1: 2.33969	Sterimol/B2: 3.22701	Sterimol/B3: 4.8647
Sterimol/B4: 6.64872	Sterimol/L: 14.3986

Surface and Volume Properties
Accessible surface: 488.301	Positive charged surface: 316.47	Negative charged surface: 171.831	Volume: 245
Hydrophobic surface: 318.574	Hydrophilic surface: 169.727

Pharmacophoric Properties
Hydrogen bond donors: 3	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.