MMsINC Database Search


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MMsINC code: MMs03336295

Type: Neutral
Formula: C₁₃H₁₈N₄O₂

SMILES:

OC(=O)c1cc2ncn(c2nc1)CCN(CC)CC

InChI:

InChI=1/C13H18N4O2/c1-3-16(4-2)5-6-17-9-15-11-7-10(13(18)19)8-14-12(11)17/h7-9H,3-6H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2648 kcal/mol

Physical Properties
Molecular Weight: 262.313 g/mol	logS: -2.19922	SlogP: 1.7377	Reactive groups: 0

Topological Properties
Globularity: 0.0529564	Sterimol/B1: 2.29499	Sterimol/B2: 2.76245	Sterimol/B3: 3.96982
Sterimol/B4: 7.54832	Sterimol/L: 15.4518

Surface and Volume Properties
Accessible surface: 501.516	Positive charged surface: 371.243	Negative charged surface: 130.273	Volume: 256.5
Hydrophobic surface: 327.116	Hydrophilic surface: 174.4

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.