MMsINC Database Search


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MMsINC code: MMs02302777

Type: Neutral
Formula: C₁₂H₁₈N₄O₂

SMILES:

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

InChI:

InChI=1/C12H18N4O2/c1-8(2)5-6-16-11(17)9-10(13-7-14(9)3)15(4)12(16)18/h7-8H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.296 kcal/mol

Physical Properties
Molecular Weight: 250.302 g/mol	logS: -2.24775	SlogP: 1.8374	Reactive groups: 0

Topological Properties
Globularity: 0.0707433	Sterimol/B1: 2.21483	Sterimol/B2: 3.52888	Sterimol/B3: 4.2631
Sterimol/B4: 6.33356	Sterimol/L: 13.8113

Surface and Volume Properties
Accessible surface: 480.431	Positive charged surface: 382.029	Negative charged surface: 98.4017	Volume: 241
Hydrophobic surface: 353.311	Hydrophilic surface: 127.12

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.