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MMsINC code: MMs01073669

Type: Neutral
Formula: C₁₄H₁₇N₅O

SMILES:

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

InChI:

InChI=1/C14H17N5O/c1-10-8-13(17-16-10)14(20)18-15-9-11-4-6-12(7-5-11)19(2)3/h4-9H,1-3H3,(H,16,17)(H,18,20)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4752 kcal/mol

Physical Properties
Molecular Weight: 271.324 g/mol	logS: -2.36791	SlogP: 1.54802	Reactive groups: 0

Topological Properties
Globularity: 0.00481905	Sterimol/B1: 2.37666	Sterimol/B2: 2.51227	Sterimol/B3: 3.22544
Sterimol/B4: 4.74935	Sterimol/L: 19.2482

Surface and Volume Properties
Accessible surface: 545.147	Positive charged surface: 372.918	Negative charged surface: 172.23	Volume: 268.25
Hydrophobic surface: 405.162	Hydrophilic surface: 139.985

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.