MMsINC Database Search


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MMsINC code: MMs03783085

Type: Neutral
Formula: C₁₄H₁₈N₄O₅

SMILES:

O=C1N(c2ccc(cc2N=C(N)N)C(O)=O)C(CC1)(CO)CO

InChI:

InChI=1/C14H18N4O5/c15-13(16)17-9-5-8(12(22)23)1-2-10(9)18-11(21)3-4-14(18,6-19)7-20/h1-2,5,19-20H,3-4,6-7H2,(H,22,23)(H4,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5924 kcal/mol

Physical Properties
Molecular Weight: 322.321 g/mol	logS: -1.62789	SlogP: -0.8601	Reactive groups: 0

Topological Properties
Globularity: 0.213597	Sterimol/B1: 2.44121	Sterimol/B2: 4.02273	Sterimol/B3: 4.67949
Sterimol/B4: 8.12814	Sterimol/L: 12.8634

Surface and Volume Properties
Accessible surface: 522.303	Positive charged surface: 362.815	Negative charged surface: 159.488	Volume: 281.75
Hydrophobic surface: 195.497	Hydrophilic surface: 326.806

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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.