MMsINC Database Search


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MMsINC code: MMs00025986

Type: Neutral
Formula: C₉H₁₈N₄O₂

SMILES:

O=C(N)C1NCCN(C1)C(=O)NC(C)C

InChI:

InChI=1/C9H18N4O2/c1-6(2)12-9(15)13-4-3-11-7(5-13)8(10)14/h6-7,11H,3-5H2,1-2H3,(H2,10,14)(H,12,15)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9445 kcal/mol

Physical Properties
Molecular Weight: 214.269 g/mol	logS: -0.3471	SlogP: -1.1365	Reactive groups: 0

Topological Properties
Globularity: 0.0849906	Sterimol/B1: 2.2655	Sterimol/B2: 2.58921	Sterimol/B3: 4.29707
Sterimol/B4: 5.74749	Sterimol/L: 13.3631

Surface and Volume Properties
Accessible surface: 436.352	Positive charged surface: 327.761	Negative charged surface: 108.59	Volume: 206.625
Hydrophobic surface: 238.042	Hydrophilic surface: 198.31

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.