MMsINC Database Search


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MMsINC code: MMs02048631

Type: Neutral
Formula: C₁₄H₂₁N₇O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)NN)N1CCCCC1)C

InChI:

InChI=1/C14H21N7O3/c1-18-11-10(12(23)19(2)14(18)24)21(8-9(22)17-15)13(16-11)20-6-4-3-5-7-20/h3-8,15H2,1-2H3,(H,17,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6683 kcal/mol

Physical Properties
Molecular Weight: 335.368 g/mol	logS: -2.23012	SlogP: -0.2285	Reactive groups: 0

Topological Properties
Globularity: 0.0680413	Sterimol/B1: 2.04999	Sterimol/B2: 2.56638	Sterimol/B3: 3.78651
Sterimol/B4: 9.80578	Sterimol/L: 14.4091

Surface and Volume Properties
Accessible surface: 552.427	Positive charged surface: 444.32	Negative charged surface: 108.107	Volume: 299.875
Hydrophobic surface: 349.573	Hydrophilic surface: 202.854

Pharmacophoric Properties
Hydrogen bond donors: 2	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.