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MMsINC code: MMs02077189

Type: Neutral
Formula: C₁₅H₁₇N₅O

SMILES:

O=C(Nc1c2c([nH]c1)cccc2)NCCCn1ccnc1

InChI:

InChI=1/C15H17N5O/c21-15(17-6-3-8-20-9-7-16-11-20)19-14-10-18-13-5-2-1-4-12(13)14/h1-2,4-5,7,9-11,18H,3,6,8H2,(H2,17,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6875 kcal/mol

Physical Properties
Molecular Weight: 283.335 g/mol	logS: -2.21243	SlogP: 2.8426	Reactive groups: 0

Topological Properties
Globularity: 0.0208372	Sterimol/B1: 2.52711	Sterimol/B2: 3.55217	Sterimol/B3: 3.66149
Sterimol/B4: 6.07359	Sterimol/L: 18.904

Surface and Volume Properties
Accessible surface: 549.211	Positive charged surface: 378.439	Negative charged surface: 164.929	Volume: 273.875
Hydrophobic surface: 405.82	Hydrophilic surface: 143.391

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.