MMsINC Database Search


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MMsINC code: MMs02392159

Type: Neutral
Formula: C₁₄H₁₄N₄O₄

SMILES:

O=C1c2n3c(C4NC4C3)c(c2C(=O)C(=N)C1C)COC(=O)N

InChI:

InChI=1/C14H14N4O4/c1-4-8(15)13(20)7-5(3-22-14(16)21)10-9-6(17-9)2-18(10)11(7)12(4)19/h4,6,9,15,17H,2-3H2,1H3,(H2,16,21)/b15-8+/t4-,6-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8024 kcal/mol

Physical Properties
Molecular Weight: 302.29 g/mol	logS: -1.76953	SlogP: 0.77307	Reactive groups: 1

Topological Properties
Globularity: 0.123818	Sterimol/B1: 1.6837	Sterimol/B2: 1.83939	Sterimol/B3: 4.75226
Sterimol/B4: 9.02084	Sterimol/L: 12.5851

Surface and Volume Properties
Accessible surface: 512.729	Positive charged surface: 322.057	Negative charged surface: 190.672	Volume: 263
Hydrophobic surface: 190.523	Hydrophilic surface: 322.206

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02392160
NCID-ZINC04621821