MMsINC Database Search


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MMsINC code: MMs00062563

Type: Neutral
Formula: C₁₁H₁₄N₄O₄

SMILES:

O=C1NC(=O)N(c2ncn(c12)C(C(OCC)=O)C)C

InChI:

InChI=1/C11H14N4O4/c1-4-19-10(17)6(2)15-5-12-8-7(15)9(16)13-11(18)14(8)3/h5-6H,4H2,1-3H3,(H,13,16,18)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.0309 kcal/mol

Physical Properties
Molecular Weight: 266.257 g/mol	logS: -1.85691	SlogP: 0.4023	Reactive groups: 0

Topological Properties
Globularity: 0.104962	Sterimol/B1: 2.76602	Sterimol/B2: 3.95738	Sterimol/B3: 4.31885
Sterimol/B4: 5.21975	Sterimol/L: 15.0188

Surface and Volume Properties
Accessible surface: 479.9	Positive charged surface: 339.563	Negative charged surface: 140.337	Volume: 235.75
Hydrophobic surface: 265.431	Hydrophilic surface: 214.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.