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MMsINC code: MMs01754201

Type: Neutral
Formula: C₁₃H₁₅N₅O

SMILES:

O=C(N\N=C\c1ccc(N(C)C)cc1)c1[nH]ncc1

InChI:

InChI=1/C13H15N5O/c1-18(2)11-5-3-10(4-6-11)9-15-17-13(19)12-7-8-14-16-12/h3-9H,1-2H3,(H,14,16)(H,17,19)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4629 kcal/mol

Physical Properties
Molecular Weight: 257.297 g/mol	logS: -2.05452	SlogP: 1.2396	Reactive groups: 0

Topological Properties
Globularity: 0.00428853	Sterimol/B1: 2.37791	Sterimol/B2: 2.51329	Sterimol/B3: 3.42697
Sterimol/B4: 4.48819	Sterimol/L: 18.2003

Surface and Volume Properties
Accessible surface: 507.868	Positive charged surface: 357.089	Negative charged surface: 150.779	Volume: 251
Hydrophobic surface: 367.256	Hydrophilic surface: 140.612

Pharmacophoric Properties
Hydrogen bond donors: 3	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.