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MMsINC code: MMs01919562

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cc(cc1)C)CCCn1ccnc1

InChI:

InChI=1/C17H17N5O/c1-12-3-4-14-13(9-12)15-16(20-14)17(23)22(11-19-15)7-2-6-21-8-5-18-10-21/h3-5,8-11,20H,2,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9106 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -3.39282	SlogP: 3.14512	Reactive groups: 0

Topological Properties
Globularity: 0.0616246	Sterimol/B1: 2.4829	Sterimol/B2: 3.50032	Sterimol/B3: 4.38165
Sterimol/B4: 5.73943	Sterimol/L: 17.5002

Surface and Volume Properties
Accessible surface: 566.045	Positive charged surface: 386.982	Negative charged surface: 173.434	Volume: 294.875
Hydrophobic surface: 431.483	Hydrophilic surface: 134.562

Pharmacophoric Properties
Hydrogen bond donors: 1	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.