MMsINC Database Search


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MMsINC code: MMs02330098

Type: Neutral
Formula: C₁₇H₂₁N₅O₂

SMILES:

OCCN(CCO)c1ncnc2n(cnc12)C(C)c1ccccc1

InChI:

InChI=1/C17H21N5O2/c1-13(14-5-3-2-4-6-14)22-12-20-15-16(18-11-19-17(15)22)21(7-9-23)8-10-24/h2-6,11-13,23-24H,7-10H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.627 kcal/mol

Physical Properties
Molecular Weight: 327.388 g/mol	logS: -3.29465	SlogP: 1.3221	Reactive groups: 0

Topological Properties
Globularity: 0.126424	Sterimol/B1: 2.28917	Sterimol/B2: 2.8517	Sterimol/B3: 5.77446
Sterimol/B4: 7.06423	Sterimol/L: 15.5474

Surface and Volume Properties
Accessible surface: 572.353	Positive charged surface: 431.251	Negative charged surface: 141.102	Volume: 313.875
Hydrophobic surface: 390.403	Hydrophilic surface: 181.95

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.