MMsINC Database Search


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MMsINC code: MMs02919691

Type: Neutral
Formula: C₁₄H₁₆N₄O₃

SMILES:

O=C(NC(C)c1ccc(cc1)C)c1n(ncc1[N+](=O)[O-])C

InChI:

InChI=1/C14H16N4O3/c1-9-4-6-11(7-5-9)10(2)16-14(19)13-12(18(20)21)8-15-17(13)3/h4-8,10H,1-3H3,(H,16,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0093 kcal/mol

Physical Properties
Molecular Weight: 288.307 g/mol	logS: -3.37324	SlogP: 2.58242	Reactive groups: 0

Topological Properties
Globularity: 0.138503	Sterimol/B1: 2.91171	Sterimol/B2: 4.5546	Sterimol/B3: 4.85556
Sterimol/B4: 5.54938	Sterimol/L: 14.4546

Surface and Volume Properties
Accessible surface: 524.507	Positive charged surface: 300.077	Negative charged surface: 224.43	Volume: 268
Hydrophobic surface: 379.027	Hydrophilic surface: 145.48

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.