MMsINC Database Search


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MMsINC code: MMs02388011

Type: Neutral
Formula: C₁₂H₁₈N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)C)N(N=O)CCCC)C

InChI:

InChI=1/C12H18N6O3/c1-5-6-7-18(14-21)11-13-9-8(15(11)2)10(19)17(4)12(20)16(9)3/h5-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.26021 kcal/mol

Physical Properties
Molecular Weight: 294.315 g/mol	logS: -2.56408	SlogP: 1.709	Reactive groups: 0

Topological Properties
Globularity: 0.0991565	Sterimol/B1: 2.44015	Sterimol/B2: 3.42157	Sterimol/B3: 5.88468
Sterimol/B4: 6.55892	Sterimol/L: 14.887

Surface and Volume Properties
Accessible surface: 529.081	Positive charged surface: 386.98	Negative charged surface: 142.101	Volume: 269.625
Hydrophobic surface: 416.14	Hydrophilic surface: 112.941

Pharmacophoric Properties
Hydrogen bond donors: 0	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.