MMsINC Database Search


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MMsINC code: MMs00077468

Type: Neutral
Formula: C₁₂H₁₆N₄O₄

SMILES:

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

InChI:

InChI=1/C12H16N4O4/c1-4-20-8(17)5-6-16-7-13-10-9(16)11(18)15(3)12(19)14(10)2/h7H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-20.5549 kcal/mol

Physical Properties
Molecular Weight: 280.284 g/mol	logS: -1.30563	SlogP: 0.7445	Reactive groups: 1

Topological Properties
Globularity: 0.0525921	Sterimol/B1: 2.35584	Sterimol/B2: 4.35311	Sterimol/B3: 4.38498
Sterimol/B4: 5.61947	Sterimol/L: 16.1706

Surface and Volume Properties
Accessible surface: 510.693	Positive charged surface: 397.845	Negative charged surface: 112.848	Volume: 252.75
Hydrophobic surface: 359.464	Hydrophilic surface: 151.229

Pharmacophoric Properties
Hydrogen bond donors: 0	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.