MMsINC Database Search


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MMsINC code: MMs01822224

Type: Neutral
Formula: C₁₂H₁₈N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CCCCC)C

InChI:

InChI=1/C12H18N4O2/c1-4-5-6-7-16-8-13-10-9(16)11(17)15(3)12(18)14(10)2/h8H,4-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.8501 kcal/mol

Physical Properties
Molecular Weight: 250.302 g/mol	logS: -2.24775	SlogP: 1.9815	Reactive groups: 0

Topological Properties
Globularity: 0.0564988	Sterimol/B1: 2.83143	Sterimol/B2: 3.68519	Sterimol/B3: 4.33178
Sterimol/B4: 5.52512	Sterimol/L: 14.8277

Surface and Volume Properties
Accessible surface: 480.116	Positive charged surface: 390.868	Negative charged surface: 89.2476	Volume: 245.875
Hydrophobic surface: 371.528	Hydrophilic surface: 108.588

Pharmacophoric Properties
Hydrogen bond donors: 0	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.