MMsINC Database Search


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MMsINC code: MMs00490609

Type: Neutral
Formula: C₁₂H₁₈N₆O₃

SMILES:

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

InChI:

InChI=1/C12H18N6O3/c1-15(2)11(20)13-5-6-18-7-14-9-8(18)10(19)17(4)12(21)16(9)3/h7H,5-6H2,1-4H3,(H,13,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-23.2574 kcal/mol

Physical Properties
Molecular Weight: 294.315 g/mol	logS: -0.59613	SlogP: 0.0625	Reactive groups: 0

Topological Properties
Globularity: 0.0631701	Sterimol/B1: 2.97409	Sterimol/B2: 3.65059	Sterimol/B3: 3.8883
Sterimol/B4: 6.28508	Sterimol/L: 15.952

Surface and Volume Properties
Accessible surface: 531.61	Positive charged surface: 451.021	Negative charged surface: 80.5897	Volume: 269.875
Hydrophobic surface: 398.897	Hydrophilic surface: 132.713

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.