MMsINC Database Search


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MMsINC code: MMs00126690

Type: Neutral
Formula: C₁₅H₂₁N₅O

SMILES:

O=C(NCCC(C)C)Cn1nc(nn1)-c1ccc(cc1)C

InChI:

InChI=1/C15H21N5O/c1-11(2)8-9-16-14(21)10-20-18-15(17-19-20)13-6-4-12(3)5-7-13/h4-7,11H,8-10H2,1-3H3,(H,16,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7164 kcal/mol

Physical Properties
Molecular Weight: 287.367 g/mol	logS: -4.12104	SlogP: 2.07722	Reactive groups: 0

Topological Properties
Globularity: 0.0402239	Sterimol/B1: 2.5407	Sterimol/B2: 3.55708	Sterimol/B3: 3.77439
Sterimol/B4: 6.00668	Sterimol/L: 19.5323

Surface and Volume Properties
Accessible surface: 591.134	Positive charged surface: 374.687	Negative charged surface: 216.447	Volume: 291
Hydrophobic surface: 436.984	Hydrophilic surface: 154.15

Pharmacophoric Properties
Hydrogen bond donors: 1	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.