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MMsINC code: MMs03451645

Type: Neutral
Formula: C₁₉H₁₉N₅O

SMILES:

O=C1Nc2c(nccc2CC=2CNCC=2)N(c2ncccc12)C1CC1

InChI:

InChI=1/C19H19N5O/c25-19-15-2-1-7-21-17(15)24(14-3-4-14)18-16(23-19)13(6-9-22-18)10-12-5-8-20-11-12/h1-2,5-7,9,14,20H,3-4,8,10-11H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.465 kcal/mol

Physical Properties
Molecular Weight: 333.395 g/mol	logS: -2.58548	SlogP: 2.41487	Reactive groups: 0

Topological Properties
Globularity: 0.152433	Sterimol/B1: 2.52859	Sterimol/B2: 2.88215	Sterimol/B3: 5.13972
Sterimol/B4: 8.60374	Sterimol/L: 13.4238

Surface and Volume Properties
Accessible surface: 552.032	Positive charged surface: 405.867	Negative charged surface: 146.165	Volume: 318.625
Hydrophobic surface: 384.524	Hydrophilic surface: 167.508

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03451646
PUBCHEM-ZINC05933753