MMsINC Database Search


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MMsINC code: MMs02248379

Type: Neutral
Formula: C₁₄H₂₀N₄O₃

SMILES:

O(C(=O)C(NC(=O)c1ccccc1)CCCNC(N)=N)C

InChI:

InChI=1/C14H20N4O3/c1-21-13(20)11(8-5-9-17-14(15)16)18-12(19)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3,(H,18,19)(H4,15,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.1823 kcal/mol

Physical Properties
Molecular Weight: 292.339 g/mol	logS: -2.66326	SlogP: 0.22127	Reactive groups: 0

Topological Properties
Globularity: 0.0794563	Sterimol/B1: 2.33052	Sterimol/B2: 3.49918	Sterimol/B3: 3.72721
Sterimol/B4: 10.5617	Sterimol/L: 15.1394

Surface and Volume Properties
Accessible surface: 577.161	Positive charged surface: 392.122	Negative charged surface: 185.038	Volume: 284.5
Hydrophobic surface: 367.457	Hydrophilic surface: 209.704

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs02248380
NCID-ZINC01594008